N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(2-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]acetamide

C25H29N3O6S — CID 50794794

About N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(2-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(2-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]acetamide (PubChem CID 50794794) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(2-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(2-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]acetamide
• PubChem CID: 50794794
• Molecular Formula: C25H29N3O6S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.18
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(2-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]acetamide
• SMILES: CC1CCCCN1S(=O)(=O)c1ccc2c(c1)CCC(=O)N2CC(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H29N3O6S/c1-17-4-2-3-11-28(17)35(31,32)20-7-8-21-19(13-20)6-10-25(30)27(21)15-24(29)26-14-18-5-9-22-23(12-18)34-16-33-22/h5,7-9,12-13,17H,2-4,6,10-11,14-16H2,1H3,(H,26,29)
• InChIKey: OPQXFZOLKPPUJS-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(2-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(2-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]acetamide (CID 50794794) is N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(2-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(2-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(2-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]acetamide is CC1CCCCN1S(=O)(=O)c1ccc2c(c1)CCC(=O)N2CC(=O)NCc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(2-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]acetamide?

The InChIKey is OPQXFZOLKPPUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-17-4-2-3-11-28(17)35(31,32)20-7-8-21-19(13-20)6-10-25(30)27(21)15-24(29)26-14-18-5-9-22-23(12-18)34-16-33-22/h5,7-9,12-13,17H,2-4,6,10-11,14-16H2,1H3,(H,26,29).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(2-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(2-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]acetamide has a molecular weight of 499.59 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(2-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]acetamide is sourced from PubChem (CID 50794794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).